(3R,4R,5S)-2-[3-[(4-cyclopentylcyclohexyl)methyl]cyclopentyl]-5-[[2-(trifluoromethyl)pyrimidin-4-yl]amino]oxane-3,4-diol

C27H40F3N3O3 — CID 167221293

IUPAC(3R,4R,5S)-2-[3-[(4-cyclopentylcyclohexyl)methyl]cyclopentyl]-5-[[2-(trifluoromethyl)pyrimidin-4-yl]amino]oxane-3,4-diol
SMILESO[C@@H]1[C@@H](Nc2ccnc(C(F)(F)F)n2)COC(C2CCC(CC3CCC(C4CCCC4)CC3)C2)[C@@H]1O
InChIInChI=1S/C27H40F3N3O3/c28-27(29,30)26-31-12-11-22(33-26)32-21-15-36-25(24(35)23(21)34)20-10-7-17(14-20)13-16-5-8-19(9-6-16)18-3-1-2-4-18/h11-12,16-21,23-25,34-35H,1-10,13-15H2,(H,31,32,33)/t16?,17?,19?,20?,21-,23+,24+,25?/m0/s1
InChIKeyAFVQQGULLWSWAU-FRIRFAHPSA-N
MW511.63 g/mol
LogP5.20
Rot. Bonds6

About (3R,4R,5S)-2-[3-[(4-cyclopentylcyclohexyl)methyl]cyclopentyl]-5-[[2-(trifluoromethyl)pyrimidin-4-yl]amino]oxane-3,4-diol

(3R,4R,5S)-2-[3-[(4-cyclopentylcyclohexyl)methyl]cyclopentyl]-5-[[2-(trifluoromethyl)pyrimidin-4-yl]amino]oxane-3,4-diol (PubChem CID 167221293) has the molecular formula C27H40F3N3O3 and a molecular weight of 511.63 g/mol. Its IUPAC name is (3R,4R,5S)-2-[3-[(4-cyclopentylcyclohexyl)methyl]cyclopentyl]-5-[[2-(trifluoromethyl)pyrimidin-4-yl]amino]oxane-3,4-diol.

Molecular Properties

Compound Name(3R,4R,5S)-2-[3-[(4-cyclopentylcyclohexyl)methyl]cyclopentyl]-5-[[2-(trifluoromethyl)pyrimidin-4-yl]amino]oxane-3,4-diol
PubChem CID167221293
Molecular FormulaC27H40F3N3O3
Molecular Weight511.63 g/mol
Exact Mass511.30
IUPAC Name(3R,4R,5S)-2-[3-[(4-cyclopentylcyclohexyl)methyl]cyclopentyl]-5-[[2-(trifluoromethyl)pyrimidin-4-yl]amino]oxane-3,4-diol
SMILESO[C@@H]1[C@@H](Nc2ccnc(C(F)(F)F)n2)COC(C2CCC(CC3CCC(C4CCCC4)CC3)C2)[C@@H]1O
InChIInChI=1S/C27H40F3N3O3/c28-27(29,30)26-31-12-11-22(33-26)32-21-15-36-25(24(35)23(21)34)20-10-7-17(14-20)13-16-5-8-19(9-6-16)18-3-1-2-4-18/h11-12,16-21,23-25,34-35H,1-10,13-15H2,(H,31,32,33)/t16?,17?,19?,20?,21-,23+,24+,25?/m0/s1
InChIKeyAFVQQGULLWSWAU-FRIRFAHPSA-N
XLogP5.20
TPSA87.50 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500511.63
LogP ≤ 55.20
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of (3R,4R,5S)-2-[3-[(4-cyclopentylcyclohexyl)methyl]cyclopentyl]-5-[[2-(trifluoromethyl)pyrimidin-4-yl]amino]oxane-3,4-diol?
The IUPAC name of (3R,4R,5S)-2-[3-[(4-cyclopentylcyclohexyl)methyl]cyclopentyl]-5-[[2-(trifluoromethyl)pyrimidin-4-yl]amino]oxane-3,4-diol (CID 167221293) is (3R,4R,5S)-2-[3-[(4-cyclopentylcyclohexyl)methyl]cyclopentyl]-5-[[2-(trifluoromethyl)pyrimidin-4-yl]amino]oxane-3,4-diol.
What is the SMILES notation for (3R,4R,5S)-2-[3-[(4-cyclopentylcyclohexyl)methyl]cyclopentyl]-5-[[2-(trifluoromethyl)pyrimidin-4-yl]amino]oxane-3,4-diol?
The canonical SMILES for (3R,4R,5S)-2-[3-[(4-cyclopentylcyclohexyl)methyl]cyclopentyl]-5-[[2-(trifluoromethyl)pyrimidin-4-yl]amino]oxane-3,4-diol is O[C@@H]1[C@@H](Nc2ccnc(C(F)(F)F)n2)COC(C2CCC(CC3CCC(C4CCCC4)CC3)C2)[C@@H]1O.
What is the InChIKey of (3R,4R,5S)-2-[3-[(4-cyclopentylcyclohexyl)methyl]cyclopentyl]-5-[[2-(trifluoromethyl)pyrimidin-4-yl]amino]oxane-3,4-diol?
The InChIKey is AFVQQGULLWSWAU-FRIRFAHPSA-N. The full InChI is InChI=1S/C27H40F3N3O3/c28-27(29,30)26-31-12-11-22(33-26)32-21-15-36-25(24(35)23(21)34)20-10-7-17(14-20)13-16-5-8-19(9-6-16)18-3-1-2-4-18/h11-12,16-21,23-25,34-35H,1-10,13-15H2,(H,31,32,33)/t16?,17?,19?,20?,21-,23+,24+,25?/m0/s1.
What are the key properties of (3R,4R,5S)-2-[3-[(4-cyclopentylcyclohexyl)methyl]cyclopentyl]-5-[[2-(trifluoromethyl)pyrimidin-4-yl]amino]oxane-3,4-diol?
(3R,4R,5S)-2-[3-[(4-cyclopentylcyclohexyl)methyl]cyclopentyl]-5-[[2-(trifluoromethyl)pyrimidin-4-yl]amino]oxane-3,4-diol has a molecular weight of 511.63 g/mol, XLogP of 5.20, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,4R,5S)-2-[3-[(4-cyclopentylcyclohexyl)methyl]cyclopentyl]-5-[[2-(trifluoromethyl)pyrimidin-4-yl]amino]oxane-3,4-diol is sourced from PubChem (CID 167221293), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).